CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
97,970,611 | O=C1Oc2c(Br)cc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@@H](c3ccccc3Cl)[C@@H]12 |
159,930,088 | Cc1cc2c(cc1C)-c1cccc3cccc-2c13.Cc1cc2c3ccccc3c3ccccc3c2cc1C.Cc1ccc2c(c1C)-c1cccc3cccc-2c13.Cc1ccc2c3ccccc3c3ccccc3c2c1C |
66,723,951 | Cn1c(=O)c2[nH]c(CCCNC(=O)OC(C)(C)C)nc2n(C)c1=O |
34,065,426 | COc1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C(C)(C)C)c1 |
139,931,383 | O=C(CC1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(Cc2ccco2)CC1)NO |
71,684,097 | COC(=O)N[C@@H](C)C(=O)N1CCCC1 |
16,092,953 | COc1ccc(C2=CCCN=C2NC(C)(C)C)cc1 |
143,770,800 | C=C/C(C)=C(\C=C)C(=O)N(C=O)CC.CCCC(C)(C)Br |
17,524,024 | Cn1c(=O)n(CC(=O)Nc2nc(-c3cccnc3)cs2)c2ccccc21 |
129,468,055 | CCO[C@@H]1C[C@](NC(=O)c2c[nH]c(=O)n(C)c2=O)(C(=O)O)C1(C)C |
136,882,331 | Cc1nn(CC(=O)O)c2c1[C@@H](c1ccc(CC(C)C)cc1)CC(=O)N2 |
163,967,396 | CNC(P)(NP)PC |
1,487,212 | C[C@@H]1CN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C[C@@H](C)O1 |
2,877,984 | O=C(CCC1CCCC1)N1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1 |
71,121,226 | COc1ccc(C)c(CC[C@@H]2C(=O)CCC3(C)C(CCCC(C)C)CCC23)c1 |
44,136,727 | Cc1cc(Cl)c(OCCOc2ccc(CC(CN)C(=O)N3CCCc4cc(OCC(F)(F)F)ccc43)cc2)c(Cl)c1 |
152,993,641 | C[C@H](CC1=NS(=O)(=O)C(Cc2ccc(Br)cc2)C(C)(C)O1)c1ccccc1F |
130,423,236 | COc1ncc(NC(=O)Cc2ccc(-c3cnc(Nc4cn(C(F)F)nc4C)nc3)cc2)cc1C(F)(F)F |
166,571,898 | COc1ccc(C2=CC(CCCCOc3ccc(C4=CNC(=O)CC4)c(F)c3F)C(=O)C2(C)C)c2c1C=C(C(F)(F)F)C2 |
124,900,351 | CC(=O)[C@]12CCCC[C@H]1C[C@@H]1[C@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C |
68,924,010 | CCOC(=O)c1c(N(C)S(C)(=O)=O)nn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc12 |
118,894,561 | CCCc1ccc2cc(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c(F)c2c1Cl |
162,186,225 | CCCCCCC(CCCCCN)S(=O)(=O)O.Oc1ccc2ccccc2c1 |
164,094,449 | [H]/N=C(\CCC1(CCCC)CC1CCCC)CC1C=CC(c2cccc(C(F)(F)F)c2)=CC1 |
57,858,219 | Nc1cc(N)cc(C(=O)OC2CCC(c3ccc(C(F)(F)F)cc3)CC2)c1 |
155,510,915 | O=C(Cc1ccccc1)Nc1ccc(C(=O)NO)nc1 |
122,506,483 | CCCO.NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1 |
49,652,110 | CC[C@@H](C)[C@H](NC(=O)CCn1ccc2ccc(Cl)cc21)C(=O)O |
167,035,564 | Cc1cn(C2C[C@@H](OC(=O)c3ccccc3C(C)N=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O |
5,327,848 | Clc1cccc(Nc2[nH]nc3ncnc(NCc4ccccc4)c23)c1 |
168,419,683 | CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CC1CCC(OC(=O)C2CCN(C)CC2)C1.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CC1CCC(OC(=O)CCCN(C)C)C1.CCCCC/C=C\C/C=C\CCCCCCCCC(CCOC(=O)CC1CCC(OC(=O)CCCN(C)C)C1)OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC.CCCCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCCCCC... |
164,711,820 | CC(C)(C)Cc1ccnc(-c2cccc3c2sc2nc(F)ccc23)c1.CC(C)Cc1cc(-c2ccccc2)ncc1[Ge](C)(C)C.[Ir] |
25,283,498 | C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)O)C1 |
89,173,647 | CC(C)(C)N1C2CCC1CN(Br)C2 |
118,646,117 | C[C@]12CC[C@H]3[C@@H](CCC4CC=C(C#N)C[C@@]43C)[C@@H]1CC[C@@H]2O |
159,710,603 | CC(C)(C)OC(=O)[C@@H](CC(=O)[C@H]1NCSC1(C)C)Cc1ccc(OC(=O)N2CCN(C(=O)NCCOCCOCCC(=O)NCCCOCCOCC(COCCOCCCNC(=O)CCOCCOCCNC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](CC(=O)[C@H]5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)CC3)(COCCOCCCNC(=O)CCOCCOCCNC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)CC3)COCCOCCCNC(=O)CCOCCOCCNC(=O)N3C... |
31,971,763 | O=C(N[C@@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 |
156,429,543 | CC1(C)CCC(C)(C)c2cc(N(c3cc(O)cc(Cl)c3)c3ccc4oc5ccccc5c4c3)ccc21 |
165,127,091 | C[C@@H]1COCCOCCn2cc(cn2)-c2n[nH]c3c(F)cc(cc23)O1 |
143,703,302 | C/C=C(\CC(C)CC)OC(CC)CC/C(C)=N/C |
99,967,513 | CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1C |
97,170,948 | CC(C)(C)OC(=O)N1CC([C@@H](O)CCO)C1 |
157,283,255 | CCC1O[C@@H]2O[C@@H]3C(CC)O[C@@H](O[C@@H]4C(CC)O[C@@H](O[C@@H]5C(CC)O[C@@H](O[C@@H]6C(CC)O[C@@H](O[C@@H]7C(CC)O[C@H](O[C@H]1[C@H](C)C2C)C(C)[C@H]7C)C(C)[C@H]6C)C(C)[C@H]5C)C(C)[C@H]4C)C(C)[C@H]3C |
154,615,313 | [C-]#[N+]c1ccc2oc3cc(F)c(C)c(-c4cccc[n+]4C)c3c2c1 |
167,136,249 | N#CC(C#N)=C1C(c2ccc(C#N)c(OC(F)(F)F)c2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ccc(C#N)c(C(F)(F)F)c1)=C3C#N |
142,776,541 | CC(C)COC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(CBr)cc2)c1 |
67,839,778 | CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1CCCC2C1(C(=O)N2CCCCC2)CCCCC1 |
100,900,065 | O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CC[C@H](c2ccccc2)C1 |
117,813,370 | Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2nccc(C(F)(F)F)n2)n1 |
88,683,799 | CON(C(=O)Cc1cccs1)C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CS[C@H]12 |
98,044,736 | OCC1[C@@H]2CN(Cc3ccccc3)C[C@@H]12 |
163,280,327 | C=CC(=O)Nc1ccc(Cl)c(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1 |
161,566,310 | CCOC(=O)c1cnc(SC(F)(F)C(F)F)[nH]1 |
11,564 | CC1CCCC(C)C1 |
46,328,726 | Cc1cccc(OCC(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)c1 |
138,639,149 | C#CC1(N)C(n2ccc3c(=O)[nH]c(N)nc32)OC([C@@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]1O |
46,852,529 | CCCCc1nc(Cl)c(COC(=O)[C@@H](CO)NC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
21,249,457 | C=CCOCC(O)CCCCCC |
25,845,877 | Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1F |
54,053,622 | NC(=O)NN=Cc1ccc(OC2C3CC4CC(C3)CC2C4)cc1 |
124,084,151 | O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCC(c3cncs3)CC2)CO1 |
137,093,134 | COc1c(OCCCN2CCOCC2)ccc2c3n(/c(=N/C(=O)c4cnc(NS(N)(=O)=O)nc4)nc12)CCN3 |
160,526,377 | C.C.CC(F)(F)C1(F)CCCOC1.CF.FCF |
1,772,965 | COc1cc2[nH]c(=O)n(CCc3c[nH]c4ccccc34)c(=O)c2cc1OC |
69,364,238 | CCCCOc1c(CNC(=O)O)n(CC(C)C)c(=O)c2ccc(-c3ccco3)cc12 |
66,718,293 | COC(=O)c1ccc(OCc2c(-c3ccc(F)c(F)c3)noc2/C=C/c2ccccc2)nc1 |
124,383,867 | CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C |
144,800,509 | CCCCN(F)C1CCCCC1 |
143,286,699 | CC1CCN(c2ncc(-c3cccc(Nc4cc(CCO)ccn4)n3)s2)CC1 |
22,818,987 | CO[C@H](CO)O[C@@H](CO)CCl |
16,618,922 | CN(CCOc1ccc(Cl)cc1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 |
170,650,681 | C=CCOc1c(F)c(F)c(/N=C/c2cc(OC)cc(C3CCCCC3)c2O)c(F)c1F.C=CCOc1c(F)c(F)c(/N=C\c2cc(OC)cc(C3CCCCC3)c2O)c(F)c1F.Cl[Ti]Cl |
163,628,292 | O=CC(O)c1cccc(N2CCOCC2)c1 |
95,904,780 | C[C@@H](CCOc1ccccc1)C(=O)NCc1cn2ccsc2n1 |
77,088,680 | Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCC(c3cccc(O)c3)CC2)n(C)n1 |
44,337,796 | COC(=O)C1CN(CCCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1 |
57,739,486 | Cc1ccc(-c2nc3ccccc3nc2-c2ccc(N(c3ccccc3)c3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc2)cc1 |
86,662,069 | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1nc2ccccc2n1C(=O)OC(C)(C)C |
16,195,425 | COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NC4CCCC4)ccc3c2=O)cc1 |
146,211,288 | C=CS(=O)(=O)NCC1CCN(C(=O)c2ccc(Cn3cc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)C1 |
16,340,235 | O=C(Nc1ccccc1N1CCCC1=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 |
18,394,189 | CCCCC1CCC(OC(=O)C2CCC(/C=C(\F)C#N)CC2)CC1 |
97,978,362 | COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NC[C@H]2CCCO2)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)cc1 |
58,727,512 | [C-]#[N+]c1sc2nc(Cc3ccc(OC)c(OC)c3)nc(N(C)CCO)c2c1C |
47,036,292 | CCN(CCNC(=O)Cc1c(C)nn(-c2ccccc2)c1C)c1ccccc1C |
145,215,823 | CC(C)(C)OC(=O)NC(CCNC(c1nn(-c2cc(F)ccc2F)cc1Cc1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C |
118,953,514 | CC(=O)Nc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1Br |
155,193,331 | CNC(=O)c1[nH]nc2c(F)c(-c3c(F)ccc(N(C4CCCC4)S(C)(=O)=O)c3F)ccc12 |
46,180,643 | CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12 |
100,707,570 | Cc1ccccc1OC[C@@H](C)NC(=S)Nc1ccncc1 |
2,957,310 | CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3C(=O)c4ccccc4S3(=O)=O)cc12 |
117,807,782 | COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(-c2ccc3c(c2)CCCN3)c2ccccc12 |
42,600,440 | O=C1C(Sc2cccc3ccccc23)=C(Sc2cccc3ccccc23)C(=O)c2ccccc21 |
9,992,378 | O=C1c2ccccc2OCN1CCCO[N+](=O)[O-] |
156,919,882 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
123,529,991 | O=C(Cc1ccc(F)nc1)[C@@H]1C[C@H](n2ccnc2Cl)CN1c1nc(NC2=NCC(C3CC3)=C2)c2cccn2n1 |
141,006,880 | CCCCC(O)S(N)(=O)=O |
66,934,844 | CC[C@@H](N)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1 |
129,806,788 | CCOCc1ccc(N(C)C)cc1 |
157,294,993 | CC1CC(Cl)=C(F)C=C1Br |
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